1,2-二甲基-4-氧代-1,4-二氢-吡啶-3-羧酸 | 902171-53-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 1,2-二甲基-4-氧代-1,4-二氢-吡啶-3-羧酸
• 英文名称: 1,4-dihydro-1,2-dimethyl-4-oxo-nicotinic acid
• 英文别名: 1,2-Dimethyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid；1,2-dimethyl-4-oxopyridine-3-carboxylic acid
• CAS: 902171-53-3
• 化学式: C₈H₉NO₃
• mdl: MFCD11501435
• 分子量: 167.164
• InChiKey: IMBSFSVOMKOTCW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  57.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2933399090

反应信息

• 作为产物：
  描述：

  1,1-dicyano-4-(N,N-dimethylamino)-2-methoxy-1,3-butadiene 在 四(三苯基膦)钯 盐酸 、 氢溴酸 作用下， 以 1,4-二氧六环 、 甲醇 、 正己烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 6.0h， 生成 1,2-二甲基-4-氧代-1,4-二氢-吡啶-3-羧酸
  参考文献：
  名称：

  Synthesis of 1,4-dihydro-2-methyl-4-oxo-nicotinic acid: Ochiai's route failed

  摘要：

  The synthesis of 1,4-dihydro-2-methyl- and 1,4-dihydro-1,2-dimethyl-4-oxo-nicotinic acids was accomplished following a route other than Ochiai's procedure, which yielded the isomer 1,6-dihydro-2-methyl-6-oxo-nicotinic acid ethyl ester, and not the 4-oxo-derivative, as reported. Analytical data confirmed the identity of the two isomer oxo-nicotinic acids. UV-vis and potentiometric preliminary data showed that AI(III) does not form complexes with 1,6-dihydro-2-methyl-6-oxo-nicotinic acid ethyl ester in solution, as expected, but with 1,4-dihydro-2-methyl-4-oxo-nicotinic acid. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2006.04.053

文献信息

• Synthesis of 1,4-dihydro-2-methyl-4-oxo-nicotinic acid: Ochiai's route failed
  作者：Maria Grazia Ferlin、Valerio B. Di Marco、Annalisa Dean

  DOI：10.1016/j.tet.2006.04.053

  日期：2006.6

  The synthesis of 1,4-dihydro-2-methyl- and 1,4-dihydro-1,2-dimethyl-4-oxo-nicotinic acids was accomplished following a route other than Ochiai's procedure, which yielded the isomer 1,6-dihydro-2-methyl-6-oxo-nicotinic acid ethyl ester, and not the 4-oxo-derivative, as reported. Analytical data confirmed the identity of the two isomer oxo-nicotinic acids. UV-vis and potentiometric preliminary data showed that AI(III) does not form complexes with 1,6-dihydro-2-methyl-6-oxo-nicotinic acid ethyl ester in solution, as expected, but with 1,4-dihydro-2-methyl-4-oxo-nicotinic acid. (c) 2006 Elsevier Ltd. All rights reserved.